N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide

C24H23FN4O4 — CID 42705325

IUPACN-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)N(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN4O4/c1-17-5-2-7-20(15-17)27-24(31)28(21-11-9-19(25)10-12-21)14-4-13-26-23(30)18-6-3-8-22(16-18)29(32)33/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyPPBLYXPUDYDEFC-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.90
Rot. Bonds8

About N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide

N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide (PubChem CID 42705325) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
PubChem CID42705325
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC NameN-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)N(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)c1
InChIInChI=1S/C24H23FN4O4/c1-17-5-2-7-20(15-17)27-24(31)28(21-11-9-19(25)10-12-21)14-4-13-26-23(30)18-6-3-8-22(16-18)29(32)33/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyPPBLYXPUDYDEFC-UHFFFAOYSA-N
XLogP4.90
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
CID 42708263
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide (CID 42705325) is N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide is Cc1cccc(NC(=O)N(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide?
The InChIKey is PPBLYXPUDYDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-17-5-2-7-20(15-17)27-24(31)28(21-11-9-19(25)10-12-21)14-4-13-26-23(30)18-6-3-8-22(16-18)29(32)33/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide?
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide has a molecular weight of 450.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide is sourced from PubChem (CID 42705325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).